[Wien] [EXTERNAL] Re: Wien2k with oneAPI on Mac OSX (Monterey)
Zhu, Jianxin
jxzhu at lanl.gov
Thu Aug 4 16:54:31 CEST 2022
Dear Laurence,
I would like to respond to your N.B. on the absolute path. –
1/
After I fire up ./siteconfig_lapw, and choose “O”, and then “S” (for save), it displays
***********************************************************************
* Changing compiler options *
***********************************************************************
Changing Parallel Compiler to
sed: 1: "/Users/jxzhu/wien2k.19. ...": invalid command code j
changing Makefile in SRC_lib/blas_lapw
changing Makefile in SRC_lib/lapack_lapw
…
Since I only want to install the non-MPI version of the code, I don’t understand why there is a header “Changing Parallel Compiler to”.
But maybe this block for parallel compiler is skipped, I am not so concerned.
2/ oneAPI on Mac has a strange way to set up on tcsh shell that I am using. It is advised that we do the following on an open terminal not placed into the login shell script file
bash -c 'source /opt/intel/oneapi/setvars.sh intel64 ; exec csh'
3/
The more concerning line is:
sed: 1: "/Users/jxzhu/wien2k.19. ...": invalid command code j
Could it be the root cause for the Segment Fault error in “x lapw0”?
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
lapw0 000000010484EE84 Unknown Unknown Unknown
libsystem_platfor 00007FF80F4C8DFD Unknown Unknown Unknown
lapw0 00000001047FE935 _xcpot1_ 1 xcpot1.f
lapw0 00000001047BF484 _MAIN__ 2308 lapw0.F
lapw0 000000010472CC2E Unknown Unknown Unknown
0.083u 0.110s 0:00.34 55.8% 0+0k 0+0io 949pf+0w
I am now coming back to try to understand this “sed” error.
4/ I do set a WIENROOT in the PATH of the login shell script file.
Best,
Jianxin
#############################
Jian-Xin Zhu, Ph.D
Theoretical Division, MS B262
Los Alamos National Laboratory
Los Alamos, New Mexico 87545
Phone: (505) 667 2363 (T-4);
(505) 667 6602 (CINT)
Fax: (505) 665 4063
Email: jxzhu.at.lanl.gov<http://jxzhu.at.lanl.gov>
URL: http://cint.lanl.gov
##############################
From: Laurence Marks <laurence.marks at gmail.com>
Reply-To: "laurence.marks at gmail.com" <laurence.marks at gmail.com>
Date: Sunday, July 10, 2022 at 12:35 PM
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Cc: Jianxin Zhu <jxzhu at lanl.gov>
Subject: [EXTERNAL] Re: [Wien] Wien2k with oneAPI on Mac OSX (Monterey)
I only compiled on Linux, and I suspect Peter did as well. Maybe others have in OSX?
You should probably check the compiler options for anything specific to OSX, and . The errors entering xcpot1 indicates something major wrong with the compilation.
N.B., it may not matter but I do not understand why you have a full path in the parallel compiler. More normal is to setup your PATH variable properly, then just use the short name. Did you source the Intel script to set the environment (needed)?
--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu<https://urldefense.com/v3/__http:/www.numis.northwestern.edu__;!!Bt8fGhp8LhKGRg!B8CKTbz6Hi7qXQViiz4xp_4KbpuPzRZjbBq18gwZvinvPYVLLy4CNaqjzOGNoPX6aZqwfA7B7oV33VcmmU9l6Fa7$>
"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi
On Sun, Jul 10, 2022, 1:01 PM Zhu, Jianxin via Wien <wien at zeus.theochem.tuwien.ac.at<mailto:wien at zeus.theochem.tuwien.ac.at>> wrote:
Dear All,
Recently I upgraded my Mac OSX system to Monterey.
I also downloaded and installed Intel oneAPI 2022.1.0 on the system.
1/ The compilation of wien2k.21.1 (and wien2k.19.1) seems to be successful.
[I only want to install the k-point coarse-grained wien2k on the system.
After I enter "O" (Compiling Options) and then "S" (Save and Quit), the following
comes up
***********************************************************************
* Changing compiler options *
***********************************************************************
Changing Parallel Compiler to
sed: 1: "/Users/jxzhu/wien2k.19. ...": invalid command code j
...
I suspect this is due to the missing of $MPR variable value and hope it has no impact to the non-MPI installation.]
2/ The severe problem comes up during the run-time stage. For example, for TiC,
..../TiC] jxzhu% x lapw0
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
lapw0 000000010D2EAE84 Unknown Unknown Unknown
libsystem_platfor 00007FF801D93DFD Unknown Unknown Unknown
lapw0 000000010D29A935 _xcpot1_ 1 xcpot1.f
lapw0 000000010D25B484 _MAIN__ 2308 lapw0.F
lapw0 000000010D1C8C2E Unknown Unknown Unknown
0.086u 0.037s 0:00.16 68.7% 0+0k 0+0io 186pf+0w
error: command /Users/jxzhu/wien2k.21.1/lapw0 lapw0.def failed
This problem occurs regardless of wien2k being 21.1 or 19.1.
[Since I am using tcsh shell, I have execute the following to run jobs
bash -c 'source /opt/intel/oneapi/setvars.sh<https://urldefense.com/v3/__http:/setvars.sh__;!!Bt8fGhp8LhKGRg!B8CKTbz6Hi7qXQViiz4xp_4KbpuPzRZjbBq18gwZvinvPYVLLy4CNaqjzOGNoPX6aZqwfA7B7oV33VcmmRHWC5x8$> intel64 ; exec csh'
]
I read the group mailing list and see the thread by Peter and Laurence in early 2021 indicating the code should run fine with oneAPI.
But I am not sure if it is for Linux or Mac system.
I wonder if any community member has encountered the same problem.
Any thoughts and suggestions are appreciated.
Best,
Jianxin
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